2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide

C20H19Cl2FN4O2S — CID 19634013

IUPAC2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2FN4O2S/c1-2-27-18(11-29-17-8-7-15(23)9-16(17)22)25-26-20(27)30-12-19(28)24-10-13-3-5-14(21)6-4-13/h3-9H,2,10-12H2,1H3,(H,24,28)
InChIKeyDGBYLFXJACAGJX-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.73
Rot. Bonds9

About 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 19634013) has the molecular formula C20H19Cl2FN4O2S and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID19634013
Molecular FormulaC20H19Cl2FN4O2S
Molecular Weight469.37 g/mol
Exact Mass468.06
IUPAC Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2FN4O2S/c1-2-27-18(11-29-17-8-7-15(23)9-16(17)22)25-26-20(27)30-12-19(28)24-10-13-3-5-14(21)6-4-13/h3-9H,2,10-12H2,1H3,(H,24,28)
InChIKeyDGBYLFXJACAGJX-UHFFFAOYSA-N
XLogP4.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633123
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19633077
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 19633964
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633983
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19634002
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 19633977
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 17305456
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 19633981
N-benzyl-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633687
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2406274
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19633103
N-benzyl-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4543388

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 19634013) is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is CCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is DGBYLFXJACAGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O2S/c1-2-27-18(11-29-17-8-7-15(23)9-16(17)22)25-26-20(27)30-12-19(28)24-10-13-3-5-14(21)6-4-13/h3-9H,2,10-12H2,1H3,(H,24,28).
What are the key properties of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 469.37 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 19634013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).